# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_03830
_database_code_depnum_ccdc_archive 'CCDC 2301462'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles Hernaez'
;Laboratorio DRX Monocristal, UAM
Spain
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        (TPA)2MnBr4
_chemical_formula_moiety         'Br4 Mn, 2(C9 H22 N)'
_chemical_formula_sum            'C18 H44 Br4 Mn N2'
_chemical_formula_weight         663.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H44N2MnBr4
_chemical_oxdiff_usercomment     (TPA)Br_150K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5444(2)
_cell_length_b                   10.1056(2)
_cell_length_c                   15.1835(3)
_cell_angle_alpha                82.880(2)
_cell_angle_beta                 73.734(2)
_cell_angle_gamma                83.119(2)
_cell_volume                     1389.44(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30197
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0560
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    10.622
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             662
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 -1 0.0849
-2 0 1 0.0651
-2 -1 -1 0.0809
-2 0 -1 0.0692
-1 -1 1 0.0746
-1 -1 0 0.0808
-1 1 2 0.0615
-1 0 -2 0.0682
0 -1 2 0.0553
0 0 1 0.0389
0 0 -1 0.0448
1 0 -1 0.0671
1 1 1 0.0518
1 -1 -2 0.0500
2 1 2 0.0408
2 -2 1 0.0521
0 1 -1 0.0641
-1 2 -2 0.0496
-1 1 -2 0.0409
1 1 2 0.0418
1 0 2 0.0247

_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method obtained
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9970 -2.0004 -1.0029 0.1568 0.3817 0.0759
-1.9954 -0.0038 1.0034 0.0449 0.2831 -0.2489
-1.9974 -0.9990 -0.9985 0.0325 0.3405 -0.0059
-1.9977 0.0024 -0.9940 -0.0919 0.2993 -0.0877
-0.9968 -1.0048 0.9966 0.1810 0.1787 -0.0830
-0.9979 -1.0017 -0.0021 0.1126 0.1868 -0.0024
-0.9963 0.9949 2.0042 0.0007 0.0882 -0.3271
-1.0006 0.0058 -1.9950 -0.1485 0.1618 0.0771
0.0026 -1.0076 1.9929 0.2611 0.0249 -0.0794
0.0011 -0.0031 0.9987 0.0684 -0.0081 -0.0806
-0.0011 0.0031 -0.9987 -0.0684 0.0081 0.0806
0.9971 0.0034 -1.0010 -0.0567 -0.1375 0.1647
0.9991 0.9986 1.0008 -0.0442 -0.1949 -0.0783
0.9963 -0.9949 -2.0042 -0.0007 -0.0882 0.3271
1.9985 0.9959 1.9971 0.0359 -0.3486 -0.0747
1.9984 -2.0052 0.9851 0.3405 -0.2170 0.2512
-0.0015 1.0045 -0.9942 -0.1927 -0.0331 -0.0012
-1.0013 2.0086 -1.9861 -0.3972 0.0795 -0.0865
-1.0009 1.0072 -1.9905 -0.2729 0.1207 -0.0047
1.0002 0.9955 1.9995 0.0242 -0.2030 -0.1589
1.0006 -0.0058 1.9950 0.1485 -0.1618 -0.0771

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  14.00   0.50    0.05    --   34.00 102.00  25.39   52
  2  ω    -60.00 -15.00   0.50    0.05    --    2.00 129.00 160.42   90
  3  ω     13.00  42.00   0.50    0.05    --   50.00  88.00  34.91   58
  4  ω     13.00  42.00   0.50    0.05    --   50.00  88.00 -63.01   58
  5  ω      2.00  34.00   0.50    0.05    --   42.00  93.00-146.26   64
  6  ω     15.00  41.00   0.50    0.05    --   54.00  91.00-114.00   52
  7  ω     15.00  42.00   0.50    0.05    --   54.00  90.00-165.74   54
  8  ω     15.00  42.00   0.50    0.05    --   54.00  90.00 -37.37   54
  9  ω     15.00  42.00   0.50    0.05    --   54.00  90.00  31.99   54
 10  ω     16.00  42.00   0.50    0.05    --   54.00  89.00 118.80   52
 11  ω     15.00 116.00   0.50    0.05    --   45.64  77.00  90.00  202
 12  ω     31.00 133.00   0.50    0.05    --   62.00  77.00 110.51  204
 13  ω     36.00 137.00   0.50    0.05    --   66.00  76.00 164.01  202
 14  ω     77.00 142.00   0.50    0.05    --  106.21  77.00  90.00  130
 15  ω     36.00 137.00   0.50    0.05    --   66.00  76.00  44.71  202
 16  ω     22.00 125.00   0.50    0.05    --   45.64  53.00  65.00  206
 17  ω     83.00 178.00   0.50    0.05    --  106.21  53.00  65.00  190
 18  ω     36.00 137.00   0.50    0.05    --   66.00  76.00 -51.55  202
 19  ω     36.00 137.00   0.50    0.05    --   66.00  76.00-168.57  202
 20  ω    109.00 173.00   0.50    0.05    --  106.21  45.00 -90.00  128
 21  ω     29.00  54.00   0.50    0.05    --  106.21 -61.00-180.00   50
 22  ω     30.00  74.00   0.50    0.05    --  106.21 -61.00-120.00   88
 23  ω     41.00  74.00   0.50    0.05    --  106.21 -61.00 -90.00   66
 24  ω     27.00  64.00   0.50    0.05    --  106.21 -53.00 -79.00   74
 25  ω    -33.00  64.00   0.50    0.05    --   45.64 -53.00 -79.00  194
 26  ω     29.00  75.00   0.50    0.05    --  106.21 -61.00  30.00   92
 27  ω     39.00  97.00   0.50    0.05    --  106.21 -95.00  30.00  116
 28  ω     41.00  71.00   0.50    0.05    --  106.21-125.00 150.00   60
 29  ω     66.00 104.00   0.50    0.05    --  106.21 -95.00 -30.00   76
 30  ω     75.00 105.00   0.50    0.05    --  106.21 -95.00-120.00   60
 31  ω     42.00  92.00   0.50    0.05    --  106.21 -95.00-180.00  100
 32  ω     51.00 112.00   0.50    0.05    --  106.21-125.00-180.00  122
 33  ω    -67.00 -12.00   0.50    0.05    --  -88.28  61.00-150.00  110
 34  ω    -57.00  32.00   0.50    0.05    --  -47.01  53.00  65.00  178
 35  ω    -57.00  -9.00   0.50    0.05    --  -88.28  53.00  65.00   96
 36  ω   -112.00 -13.00   0.50    0.05    --  -88.28 125.00 -30.00  198
 37  ω   -108.00 -29.00   0.50    0.05    --  -95.50 111.00 -42.43  158
 38  ω   -125.00 -23.00   0.50    0.05    --  -95.50 144.00  27.57  204
 39  ω   -124.00 -22.00   0.50    0.05    --  -95.50 142.00 167.80  204
 40  ω   -149.00 -47.00   0.50    0.05    --  -78.00 -77.00  72.32  204
 41  ω   -100.00 -57.00   0.50    0.05    --  -88.28 -77.00  60.00   86
 42  ω   -135.00-109.00   0.50    0.05    --  -88.28 -77.00  60.00   52
 43  ω   -153.00 -51.00   0.50    0.05    --  -82.00 -76.00 179.31  204
 44  ω   -159.00 -57.00   0.50    0.05    --  -88.28 -77.00   0.00  204
 45  ω   -149.00 -48.00   0.50    0.05    --  -78.00 -75.00  -8.44  202
 46  ω   -159.00 -57.00   0.50    0.05    --  -88.28 -77.00 -30.00  204
 47  ω   -153.00 -51.00   0.50    0.05    --  -82.00 -76.00 -64.46  204
 48  ω   -159.00 -57.00   0.50    0.05    --  -88.28 -77.00-120.00  204
 49  ω   -153.00 -51.00   0.50    0.05    --  -82.00 -76.00 -97.19  204
 50  ω   -153.00 -52.00   0.50    0.05    --  -82.00 -75.00  30.02  202
 51  ω   -153.00 -52.00   0.50    0.05    --  -82.00 -75.00  58.88  202
 52  ω   -153.00 -52.00   0.50    0.05    --  -82.00 -75.00  97.32  202
 53  ω   -167.00 -68.00   0.50    0.05    --  -95.50 -75.00 163.49  198
 54  ω   -100.00 -60.00   0.50    0.05    --  -90.00 -74.00 157.36   80
 55  ω   -166.00 -66.00   0.50    0.05    --  -95.50 -74.00  51.57  200
 56  ω   -165.00 -66.00   0.50    0.05    --  -95.50 -74.00  -9.09  198
 57  ω   -113.00 -60.00   0.50    0.05    --  -90.00 -74.00 -43.61  106
 58  ω   -143.00 -65.00   0.50    0.05    --  -95.50 -75.00-148.59  156
 59  ω   -158.00 -94.00   0.50    0.05    --  -94.00 -74.00-174.72  128
 60  ω    -90.00 -64.00   0.50    0.05    --  -94.00 -74.00-174.72   52
 61  ω   -146.00 -44.00   0.50    0.05    --  -74.00 -74.00-165.86  204
 62  ω    -98.00 -61.00   0.50    0.05    --  -90.00 -73.00  99.22   74
 63  ω   -160.00-104.00   0.50    0.05    --  -90.00 -73.00  99.22  112
 64  ω   -165.00-125.00   0.50    0.05    --  -95.50 -73.00 133.89   80
 65  ω   -110.00 -66.00   0.50    0.05    --  -95.50 -73.00 133.89   88
 66  ω   -147.00 -46.00   0.50    0.05    --  -74.00 -71.00 122.22  202
 67  ω   -147.00 -45.00   0.50    0.05    --  -74.00 -72.00 -46.71  204
 68  ω   -169.00 -71.00   0.50    0.05    --  -95.50 -70.00-122.35  196
 69  ω   -167.00 -68.00   0.50    0.05    --  -95.50 -70.00 -99.37  198
 70  ω   -132.00 -68.00   0.50    0.05    --  -95.50 -70.00 -87.27  128
 71  ω   -167.00 -65.00   0.50    0.05    --  -88.28 -53.00 -79.00  204
 72  ω   -144.00 -43.00   0.50    0.05    --  -70.00 -69.00-144.93  202
 73  ω   -126.00 -24.00   0.50    0.05    --  -47.01 -53.00 -79.00  204
 74  ω   -107.00 -70.00   0.50    0.05    --  -95.50 -67.00 -65.85   74
 75  ω   -167.00 -70.00   0.50    0.05    --  -95.50 -68.00  15.49  194
 76  ω   -160.00 -59.00   0.50    0.05    --  -86.00 -68.00 122.54  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119546000
_diffrn_orient_matrix_UB_12      -0.1244719000
_diffrn_orient_matrix_UB_13      0.0680870000
_diffrn_orient_matrix_UB_21      -0.1458725000
_diffrn_orient_matrix_UB_22      -0.0411305000
_diffrn_orient_matrix_UB_23      -0.0080864000
_diffrn_orient_matrix_UB_31      0.0841219000
_diffrn_orient_matrix_UB_32      -0.0812844000
_diffrn_orient_matrix_UB_33      -0.0810635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4731
_reflns_number_total             4923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+1.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
  C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.68023(2) 0.16048(2) 0.41333(2) 0.04165(7) Uani 1 1 d . . . . .
Br2 Br 0.93279(2) 0.47508(2) 0.32685(2) 0.03890(6) Uani 1 1 d . . . . .
Br3 Br 0.65243(2) 0.41459(2) 0.18193(2) 0.03986(6) Uani 1 1 d . . . . .
Br4 Br 1.00911(3) 0.14580(2) 0.17401(2) 0.04671(7) Uani 1 1 d . . . . .
Mn1 Mn 0.81987(3) 0.29528(3) 0.27317(2) 0.03216(8) Uani 1 1 d . . . . .
C1 C 1.1378(2) 0.5327(2) 0.07861(15) 0.0359(5) Uani 1 1 d . . . . .
H1A H 1.165540 0.556024 0.011071 0.043 Uiso 1 1 calc R U . . .
H1B H 1.070988 0.460637 0.092137 0.043 Uiso 1 1 calc R U . . .
C2 C 1.2749(3) 0.4789(2) 0.10781(17) 0.0445(5) Uani 1 1 d . . . . .
H2A H 1.249394 0.457599 0.175521 0.053 Uiso 1 1 calc R U . . .
H2B H 1.345499 0.548039 0.091183 0.053 Uiso 1 1 calc R U . . .
C3 C 1.3450(3) 0.3537(2) 0.06094(18) 0.0478(6) Uani 1 1 d . . . . .
H3A H 1.370891 0.375079 -0.006073 0.072 Uiso 1 1 calc R U . . .
H3B H 1.275605 0.284724 0.078399 0.072 Uiso 1 1 calc R U . . .
H3C H 1.433562 0.320481 0.080253 0.072 Uiso 1 1 calc R U . . .
C4 C 1.1509(2) 0.7639(2) 0.12136(15) 0.0382(5) Uani 1 1 d . . . . .
H4A H 1.226957 0.728905 0.153251 0.046 Uiso 1 1 calc R U . . .
H4B H 1.090001 0.837608 0.155217 0.046 Uiso 1 1 calc R U . . .
C5 C 1.2249(3) 0.8193(2) 0.02390(16) 0.0427(5) Uani 1 1 d . . . . .
H5A H 1.150488 0.869131 -0.004701 0.051 Uiso 1 1 calc R U . . .
H5B H 1.272773 0.744475 -0.013440 0.051 Uiso 1 1 calc R U . . .
C6 C 1.3391(3) 0.9122(2) 0.02460(17) 0.0461(6) Uani 1 1 d . . . . .
H6A H 1.388282 0.944421 -0.038860 0.069 Uiso 1 1 calc R U . . .
H6B H 1.411494 0.863325 0.054177 0.069 Uiso 1 1 calc R U . . .
H6C H 1.290861 0.988631 0.058950 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9257(2) 0.6998(2) 0.08644(17) 0.0422(5) Uani 1 1 d . . . . .
H7A H 0.862873 0.624845 0.097880 0.051 Uiso 1 1 calc R U . . .
H7B H 0.961992 0.719581 0.018846 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8320(3) 0.8215(3) 0.1257(2) 0.0566(7) Uani 1 1 d . . . . .
H8A H 0.893180 0.897928 0.110884 0.068 Uiso 1 1 calc R U . . .
H8B H 0.752881 0.844020 0.094387 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7635(3) 0.8065(3) 0.2279(2) 0.0708(8) Uani 1 1 d . . . . .
H9A H 0.703429 0.730400 0.243762 0.106 Uiso 1 1 calc R U . . .
H9B H 0.701658 0.888407 0.246477 0.106 Uiso 1 1 calc R U . . .
H9C H 0.840624 0.790962 0.260038 0.106 Uiso 1 1 calc R U . . .
N1 N 1.05559(19) 0.65383(17) 0.12442(12) 0.0352(4) Uani 1 1 d . . . . .
H1 H 1.014910 0.623053 0.190980 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3266(3) 0.1812(2) 0.32163(16) 0.0465(6) Uani 1 1 d . . . . .
H10A H 0.225060 0.196487 0.315830 0.056 Uiso 1 1 calc R U . . .
H10B H 0.392234 0.217950 0.263180 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3663(3) 0.0335(3) 0.33536(17) 0.0496(6) Uani 1 1 d . . . . .
H11A H 0.293848 -0.006545 0.389297 0.060 Uiso 1 1 calc R U . . .
H11B H 0.463972 0.016889 0.347351 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3684(3) -0.0307(3) 0.24962(18) 0.0593(7) Uani 1 1 d . . . . .
H12A H 0.439708 0.009726 0.196352 0.089 Uiso 1 1 calc R U . . .
H12B H 0.270818 -0.016216 0.239039 0.089 Uiso 1 1 calc R U . . .
H12C H 0.396106 -0.127031 0.258144 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2457(2) 0.2078(2) 0.49341(16) 0.0434(5) Uani 1 1 d . . . . .
H13A H 0.251051 0.269183 0.538115 0.052 Uiso 1 1 calc R U . . .
H13B H 0.288237 0.118098 0.512190 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0861(3) 0.1991(3) 0.49880(19) 0.0544(6) Uani 1 1 d . . . . .
H14A H 0.078575 0.133092 0.457690 0.065 Uiso 1 1 calc R U . . .
H14B H 0.043000 0.287319 0.477785 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0018(3) 0.1574(3) 0.5971(2) 0.0599(7) Uani 1 1 d . . . . .
H15A H -0.099673 0.146518 0.599014 0.090 Uiso 1 1 calc R U . . .
H15B H 0.002982 0.226451 0.636800 0.090 Uiso 1 1 calc R U . . .
H15C H 0.047791 0.072409 0.618827 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3130(3) 0.4043(2) 0.37633(18) 0.0471(6) Uani 1 1 d . . . . .
H16A H 0.354398 0.425914 0.309286 0.056 Uiso 1 1 calc R U . . .
H16B H 0.206262 0.430237 0.391007 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3803(3) 0.4855(2) 0.42729(18) 0.0534(6) Uani 1 1 d . . . . .
H17A H 0.481563 0.447093 0.424822 0.064 Uiso 1 1 calc R U . . .
H17B H 0.323010 0.482895 0.492758 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3823(4) 0.6292(3) 0.3844(2) 0.0743(9) Uani 1 1 d . . . . .
H18A H 0.442820 0.631800 0.320414 0.111 Uiso 1 1 calc R U . . .
H18B H 0.423153 0.682417 0.419309 0.111 Uiso 1 1 calc R U . . .
H18C H 0.282085 0.666216 0.385605 0.111 Uiso 1 1 calc R U . . .
N2 N 0.3378(2) 0.25599(19) 0.39904(13) 0.0413(4) Uani 1 1 d . . . . .
H2 H 0.442024 0.238590 0.401659 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5076(4) . ?
Br2 Mn1 2.5408(4) . ?
Br3 Mn1 2.5083(4) . ?
Br4 Mn1 2.4896(4) . ?
C1 C2 1.516(3) . ?
C1 N1 1.507(3) . ?
C2 C3 1.520(3) . ?
C4 C5 1.519(3) . ?
C4 N1 1.507(3) . ?
C5 C6 1.524(3) . ?
C7 C8 1.512(3) . ?
C7 N1 1.511(3) . ?
C8 C9 1.502(4) . ?
C10 C11 1.499(4) . ?
C10 N2 1.508(3) . ?
C11 C12 1.519(4) . ?
C13 C14 1.515(3) . ?
C13 N2 1.513(3) . ?
C14 C15 1.518(4) . ?
C16 C17 1.499(4) . ?
C16 N2 1.501(3) . ?
C17 C18 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 107.948(15) . . ?
Br1 Mn1 Br3 111.213(14) . . ?
Br3 Mn1 Br2 106.654(14) . . ?
Br4 Mn1 Br1 109.779(15) . . ?
Br4 Mn1 Br2 111.917(15) . . ?
Br4 Mn1 Br3 109.304(15) . . ?
N1 C1 C2 114.91(18) . . ?
C1 C2 C3 110.49(19) . . ?
N1 C4 C5 113.04(17) . . ?
C4 C5 C6 110.53(19) . . ?
N1 C7 C8 115.6(2) . . ?
C9 C8 C7 115.3(2) . . ?
C1 N1 C4 113.91(16) . . ?
C1 N1 C7 109.28(16) . . ?
C4 N1 C7 113.61(17) . . ?
C11 C10 N2 113.31(19) . . ?
C10 C11 C12 109.5(2) . . ?
N2 C13 C14 114.37(19) . . ?
C13 C14 C15 110.2(2) . . ?
C17 C16 N2 113.5(2) . . ?
C16 C17 C18 109.9(2) . . ?
C10 N2 C13 114.69(18) . . ?
C16 N2 C10 110.63(18) . . ?
C16 N2 C13 112.90(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A Br3 0.99 2.96 3.904(2) 160.1 2_765 yes
C5 H5B Br3 0.99 3.06 3.980(2) 155.3 2_765 yes
C7 H7A Br3 0.99 3.02 3.982(2) 165.6 . yes
C7 H7B Br4 0.99 3.03 3.973(2) 160.7 2_765 yes
N1 H1 Br2 1.00 2.39 3.3462(17) 159.5 . yes
C11 H11B Br1 0.99 3.10 3.913(3) 140.4 . yes
C13 H13B Br1 0.99 2.91 3.870(2) 162.5 2_656 yes
C14 H14B Br2 0.99 3.12 4.011(3) 150.0 1_455 yes
C16 H16A Br3 0.99 2.96 3.724(2) 135.1 . yes
C16 H16B Br2 0.99 3.00 3.875(2) 148.1 1_455 yes
N2 H2 Br1 1.00 2.36 3.3538(19) 170.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C4 49.5(2) . . . . ?
C2 C1 N1 C7 177.81(18) . . . . ?
C5 C4 N1 C1 61.3(2) . . . . ?
C5 C4 N1 C7 -64.7(2) . . . . ?
C8 C7 N1 C1 -179.80(19) . . . . ?
C8 C7 N1 C4 -51.4(3) . . . . ?
N1 C1 C2 C3 177.42(18) . . . . ?
N1 C4 C5 C6 -170.27(19) . . . . ?
N1 C7 C8 C9 -60.2(3) . . . . ?
C11 C10 N2 C13 -57.2(3) . . . . ?
C11 C10 N2 C16 173.7(2) . . . . ?
C14 C13 N2 C10 -51.8(3) . . . . ?
C14 C13 N2 C16 76.2(3) . . . . ?
C17 C16 N2 C10 -156.3(2) . . . . ?
C17 C16 N2 C13 73.7(2) . . . . ?
N2 C10 C11 C12 -173.7(2) . . . . ?
N2 C13 C14 C15 -176.9(2) . . . . ?
N2 C16 C17 C18 166.5(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.700
